N-[(3-methoxyphenyl)methyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine

C21H24N2O3S — CID 135810065

IUPACN-[(3-methoxyphenyl)methyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine
SMILESCOc1cccc(C/N=C2\NS(=O)(=O)C(c3ccc(C(C)C)cc3)=C2C)c1
InChIInChI=1S/C21H24N2O3S/c1-14(2)17-8-10-18(11-9-17)20-15(3)21(23-27(20,24)25)22-13-16-6-5-7-19(12-16)26-4/h5-12,14H,13H2,1-4H3,(H,22,23)
InChIKeyPQFZFDVAORDLMN-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.08
Rot. Bonds5

About N-[(3-methoxyphenyl)methyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine

N-[(3-methoxyphenyl)methyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine (PubChem CID 135810065) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine
PubChem CID135810065
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine
SMILESCOc1cccc(C/N=C2\NS(=O)(=O)C(c3ccc(C(C)C)cc3)=C2C)c1
InChIInChI=1S/C21H24N2O3S/c1-14(2)17-8-10-18(11-9-17)20-15(3)21(23-27(20,24)25)22-13-16-6-5-7-19(12-16)26-4/h5-12,14H,13H2,1-4H3,(H,22,23)
InChIKeyPQFZFDVAORDLMN-UHFFFAOYSA-N
XLogP4.08
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine (CID 135810065) is N-[(3-methoxyphenyl)methyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine is COc1cccc(C/N=C2\NS(=O)(=O)C(c3ccc(C(C)C)cc3)=C2C)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine?
The InChIKey is PQFZFDVAORDLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-14(2)17-8-10-18(11-9-17)20-15(3)21(23-27(20,24)25)22-13-16-6-5-7-19(12-16)26-4/h5-12,14H,13H2,1-4H3,(H,22,23).
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine?
N-[(3-methoxyphenyl)methyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine has a molecular weight of 384.50 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-imine is sourced from PubChem (CID 135810065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).